[SIESTA-L] Pseudopotential for Fe and Bi

Hi all Could someone share pseudopotentials (LDA flavor) for Bi(Bismuth) and Fe. Thanks Swaroop -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA

[SIESTA-L] failed to get XV file

Dear siesta users, Maybe a bit stupid question, but how to obtain Systemlabel.XV file needed by grid2cube utility? I set LongOutput, WriteCoorInitial and WriteCoorStep options to true but after calculation was finished, there was no XV file in the working directory. After searching through

Re: [SIESTA-L] More on Cholesky in parallel siesta

Dear Vasilii, Thanks for your message. Unfortunately nothing is working in my case. Indeed, it would be nice if the developers have a look at this. All the best, Mariusz. -- Dr Mariusz Krawiec Institute of Physics

Re: [SIESTA-L] LAM SCALAPACK

Try removing -Bstatic flag, it causes such errors on many compilers On 02/06/07, Cherry Y. Yates [EMAIL PROTECTED] wrote: DEAR Developer, Do you have any suggestions for compiling a parallel version of SIESTA using LAM-MPI? I always got the following error messages: rdiag.o(.text+0x2a77): In

Re: [SIESTA-L] More on Cholesky in parallel siesta

That's strange, since as far as I could figure out, Cholesky factorization in cdiag.o seems to be called only in parallel diagonalizations - it's related to the decomposition of matrices over processors. You can trace the error from cdiag to a ScaLAPACK routine, can't recall its name, and take a

[SIESTA-L] More on Cholesky in parallel siesta

Hi there, Has anybody solved the problem of Cholesky factorisation in parallel siesta ? I got the same error on IA-64 when using Diag.ParallelOverK. When I run it on a single processor (even with mpirun command) everything works fine. All the best, Mariusz.

[SIESTA-L] parallel calculation with GGA method

Dear Siesta users, I compiled the parallel version of siesta code sucessfully, but it seems that it can't run normally with GGA method. For the pseudopotential was generated by means of GGA-PBE method, I defined XC.functional GGA and XC.authors PBE in the .fdf file. But it can't work

[SIESTA-L] LAM SCALAPACK

DEAR Developer, Do you have any suggestions for compiling a parallel version of SIESTA using LAM-MPI? I always got the following error messages: rdiag.o(.text+0x2a77): In function `rdiag_': : undefined reference to `blacs_gridinit__' libscalapack.a(descinit.o)(.text+0x54): In function